data_GXM # _chem_comp.id GXM _chem_comp.name "(2Z)-2-hydroxy-4-(2-nitrophenyl)-4-oxobut-2-enoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H7 N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-04 _chem_comp.pdbx_modified_date 2018-08-31 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 237.166 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GXM _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6DLJ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal GXM C10 C1 C 0 1 Y N N 33.262 76.590 61.958 -2.090 -0.465 -0.020 C10 GXM 1 GXM C15 C2 C 0 1 Y N N 33.448 74.409 62.952 -4.014 0.714 -0.822 C15 GXM 2 GXM C17 C3 C 0 1 Y N N 35.129 76.101 63.364 -2.032 1.937 -0.267 C17 GXM 3 GXM C02 C4 C 0 1 N N N 35.129 78.413 62.395 -0.002 0.760 0.571 C02 GXM 4 GXM C03 C5 C 0 1 N N N 36.182 78.838 63.292 1.087 0.337 -0.315 C03 GXM 5 GXM C04 C6 C 0 1 N N N 36.834 80.015 63.132 2.366 0.352 0.129 C04 GXM 6 GXM C05 C7 C 0 1 N N N 38.109 80.225 63.880 3.466 -0.076 -0.766 C05 GXM 7 GXM C09 C8 C 0 1 Y N N 34.476 77.043 62.569 -1.398 0.744 0.086 C09 GXM 8 GXM C14 C9 C 0 1 Y N N 32.762 75.287 62.149 -3.392 -0.472 -0.473 C14 GXM 9 GXM C16 C10 C 0 1 Y N N 34.629 74.819 63.550 -3.335 1.915 -0.719 C16 GXM 10 GXM N11 N1 N 1 1 N N N 32.512 77.480 61.090 -1.424 -1.735 0.346 N11 GXM 11 GXM O01 O1 O 0 1 N N N 35.115 78.916 61.276 0.244 1.125 1.706 O01 GXM 12 GXM O06 O2 O 0 1 N N N 39.152 80.270 63.027 3.220 -0.439 -1.898 O06 GXM 13 GXM O07 O3 O 0 1 N N N 38.300 79.829 65.031 4.738 -0.061 -0.324 O07 GXM 14 GXM O08 O4 O 0 1 N N N 36.673 80.940 62.137 2.639 0.757 1.391 O08 GXM 15 GXM O12 O5 O -1 1 N N N 31.502 77.035 60.356 -1.987 -2.797 0.148 O12 GXM 16 GXM O13 O6 O 0 1 N N N 32.638 78.636 61.002 -0.314 -1.719 0.846 O13 GXM 17 GXM H1 H1 H 0 1 N N N 33.071 73.410 63.116 -5.035 0.702 -1.176 H1 GXM 18 GXM H2 H2 H 0 1 N N N 36.053 76.378 63.850 -1.503 2.875 -0.187 H2 GXM 19 GXM H3 H3 H 0 1 N N N 36.457 78.196 64.116 0.869 0.014 -1.322 H3 GXM 20 GXM H4 H4 H 0 1 N N N 31.845 74.980 61.667 -3.928 -1.406 -0.556 H4 GXM 21 GXM H5 H5 H 0 1 N N N 35.173 74.126 64.175 -3.826 2.837 -0.992 H5 GXM 22 GXM H6 H6 H 0 1 N N N 39.216 79.603 65.141 5.422 -0.349 -0.944 H6 GXM 23 GXM H7 H7 H 0 1 N N N 36.084 80.595 61.476 3.579 0.733 1.617 H7 GXM 24 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal GXM O12 N11 SING N N 1 GXM O13 N11 DOUB N N 2 GXM N11 C10 SING N N 3 GXM O01 C02 DOUB N N 4 GXM C10 C14 DOUB Y N 5 GXM C10 C09 SING Y N 6 GXM O08 C04 SING N N 7 GXM C14 C15 SING Y N 8 GXM C02 C09 SING N N 9 GXM C02 C03 SING N N 10 GXM C09 C17 DOUB Y N 11 GXM C15 C16 DOUB Y N 12 GXM O06 C05 DOUB N N 13 GXM C04 C03 DOUB N Z 14 GXM C04 C05 SING N N 15 GXM C17 C16 SING Y N 16 GXM C05 O07 SING N N 17 GXM C15 H1 SING N N 18 GXM C17 H2 SING N N 19 GXM C03 H3 SING N N 20 GXM C14 H4 SING N N 21 GXM C16 H5 SING N N 22 GXM O07 H6 SING N N 23 GXM O08 H7 SING N N 24 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor GXM SMILES ACDLabs 12.01 "c1(ccccc1C([C@H]=C(C(O)=O)O)=O)[N+]([O-])=O" GXM InChI InChI 1.03 "InChI=1S/C10H7NO6/c12-8(5-9(13)10(14)15)6-3-1-2-4-7(6)11(16)17/h1-5,13H,(H,14,15)/b9-5-" GXM InChIKey InChI 1.03 APXXDBVLXHIFHL-UITAMQMPSA-N GXM SMILES_CANONICAL CACTVS 3.385 "OC(=O)\C(O)=C\C(=O)c1ccccc1[N+]([O-])=O" GXM SMILES CACTVS 3.385 "OC(=O)C(O)=CC(=O)c1ccccc1[N+]([O-])=O" GXM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C(=O)/C=C(/C(=O)O)\O)[N+](=O)[O-]" GXM SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C(=O)C=C(C(=O)O)O)[N+](=O)[O-]" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier GXM "SYSTEMATIC NAME" ACDLabs 12.01 "(2Z)-2-hydroxy-4-(2-nitrophenyl)-4-oxobut-2-enoic acid" GXM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(~{Z})-4-(2-nitrophenyl)-2-oxidanyl-4-oxidanylidene-but-2-enoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GXM "Create component" 2018-06-04 RCSB GXM "Initial release" 2018-09-05 RCSB #